Molecule card · MolClass #29539
24800324
24800324: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24800324Antifungal Pump Inhibitors · compound_name24800324Mitochondrial Fusion · compound_name
- MolClass ID
- 29539
- InChIKey
- BVFZKRVEJPLYPH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=CCN1CCN(CC1(CCO))Cc2c(C)nn(C)c2Cl
- Standard InChI
- InChI=1S/C17H29ClN4O/c1-13(2)5-7-22-9-8-21(11-15(22)6-10-23)12-16-14(3)19-20(4)17(16)18/h5,15,23H,6-12H2,1-4H3
- Stored Murcko scaffold
- n1cc(c[nH]1)CN2CCNCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.892 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.646
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24800324
Mitochondrial Fusion
Dataset #19 · 24800324